4-[(1-ethylpyrrolidin-3-yl)methyl]-9-(1H-imidazol-5-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane

C19H33N5O — CID 131907298

IUPAC4-[(1-ethylpyrrolidin-3-yl)methyl]-9-(1H-imidazol-5-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESCCN1CCC(CN2CCOC3(CCN(Cc4cnc[nH]4)CC3)C2)C1
InChIInChI=1S/C19H33N5O/c1-2-22-6-3-17(12-22)13-24-9-10-25-19(15-24)4-7-23(8-5-19)14-18-11-20-16-21-18/h11,16-17H,2-10,12-15H2,1H3,(H,20,21)
InChIKeyPYIGQXYJXVOZKB-UHFFFAOYSA-N
MW347.51 g/mol
LogP1.42
Rot. Bonds5

About 4-[(1-ethylpyrrolidin-3-yl)methyl]-9-(1H-imidazol-5-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane

4-[(1-ethylpyrrolidin-3-yl)methyl]-9-(1H-imidazol-5-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane (PubChem CID 131907298) has the molecular formula C19H33N5O and a molecular weight of 347.51 g/mol. Its IUPAC name is 4-[(1-ethylpyrrolidin-3-yl)methyl]-9-(1H-imidazol-5-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name4-[(1-ethylpyrrolidin-3-yl)methyl]-9-(1H-imidazol-5-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
PubChem CID131907298
Molecular FormulaC19H33N5O
Molecular Weight347.51 g/mol
Exact Mass347.27
IUPAC Name4-[(1-ethylpyrrolidin-3-yl)methyl]-9-(1H-imidazol-5-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESCCN1CCC(CN2CCOC3(CCN(Cc4cnc[nH]4)CC3)C2)C1
InChIInChI=1S/C19H33N5O/c1-2-22-6-3-17(12-22)13-24-9-10-25-19(15-24)4-7-23(8-5-19)14-18-11-20-16-21-18/h11,16-17H,2-10,12-15H2,1H3,(H,20,21)
InChIKeyPYIGQXYJXVOZKB-UHFFFAOYSA-N
XLogP1.42
TPSA47.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(1-ethylpyrrolidin-3-yl)methyl]-9-(1H-imidazol-5-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylpyrrolidin-3-yl)methyl]-9-(1H-imidazol-5-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The IUPAC name of 4-[(1-ethylpyrrolidin-3-yl)methyl]-9-(1H-imidazol-5-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane (CID 131907298) is 4-[(1-ethylpyrrolidin-3-yl)methyl]-9-(1H-imidazol-5-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 4-[(1-ethylpyrrolidin-3-yl)methyl]-9-(1H-imidazol-5-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The canonical SMILES for 4-[(1-ethylpyrrolidin-3-yl)methyl]-9-(1H-imidazol-5-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane is CCN1CCC(CN2CCOC3(CCN(Cc4cnc[nH]4)CC3)C2)C1.
What is the InChIKey of 4-[(1-ethylpyrrolidin-3-yl)methyl]-9-(1H-imidazol-5-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The InChIKey is PYIGQXYJXVOZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O/c1-2-22-6-3-17(12-22)13-24-9-10-25-19(15-24)4-7-23(8-5-19)14-18-11-20-16-21-18/h11,16-17H,2-10,12-15H2,1H3,(H,20,21).
What are the key properties of 4-[(1-ethylpyrrolidin-3-yl)methyl]-9-(1H-imidazol-5-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
4-[(1-ethylpyrrolidin-3-yl)methyl]-9-(1H-imidazol-5-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane has a molecular weight of 347.51 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylpyrrolidin-3-yl)methyl]-9-(1H-imidazol-5-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 131907298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).